Lithium 2-[(morpholin-4-yl)methyl]benzoate - ≥97% , CAS No.904696-60-2

CAS: 904696-60-2 Cat. No.: L982308 Molecular Weight: 227.19 PubChem CID: 23713561

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: [Li+].C1COCCN1CC2=CC=CC=C2C(=O)[O-]
• IUPAC Name: lithium;2-(morpholin-4-ylmethyl)benzoate
• InChIKey: PKLIDBHLNQBFTO-UHFFFAOYSA-M
• INCHI: 1S/C12H15NO3.Li/c14-12(15)11-4-2-1-3-10(11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);/q;+1/p-1
• Isomeric SMILES: [Li+].C1COCCN1CC2=CC=CC=C2C(=O)[O-]
• PubChem CID: 23713561
• Molecular Weight: 227.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines Morpholines Trialkylamines Amino acids Carboxylic acid salts Oxacyclic compounds Organic lithium salts Azacyclic compounds Dialkyl ethers Carboxylic acids Hydrocarbon derivatives Organic oxides Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Morpholine - Oxazinane - Amino acid or derivatives - Carboxylic acid salt - Amino acid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organic alkali metal salt - Oxacycle - Organoheterocyclic compound - Organic lithium salt - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Organic zwitterion - Organic oxide - Organonitrogen compound - Amine - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 227.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 227.113 Da
• Monoisotopic Mass: 227.113 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3